GENERAL INFO

Title: 000240599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O4S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1372.17028574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0596 -4.6381 1.3015 5.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5807 -100.0968 -98.5800 -4.1602 9.1396 -13.4393

JOB |

Energies

Energy Value Units
SCF Done: -1372.17031897 Eh
Zero-point correction 0.225949 Eh
Thermal correction to Energy 0.244311 Eh
Thermal correction to Enthalpy 0.245255 Eh
Thermal correction to Gibbs Free Energy 0.179101 Eh
Sum of electronic and zero-point Energies -1371.944370 Eh
Sum of electronic and thermal Energies -1371.926008 Eh
Sum of electronic and thermal Enthalpies -1371.925064 Eh
Sum of electronic and thermal Free Energies -1371.991218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2255 4.3748 -1.7391 5.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3390 -100.8715 -96.6971 4.0274 -9.3440 -12.2059

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